Ec/cyclopentadiene/cc-pvtz/cyclopentadiene.scf.out

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Date: 27/10/2020 11:13:01
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : cyclopentadiene
Task server running : tcp://172.28.0.243:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.022609 s ] [ CPU TIME: 0.041638 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.049723 s ] [ CPU TIME: 0.042742 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.066223 s ] [ CPU TIME: 0.043808 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076903 s ] [ CPU TIME: 0.044729 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077576 s ] [ CPU TIME: 0.045150 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.010838 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.122445 s ] [ CPU TIME: 1.346515 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011127 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.129299 s ] [ CPU TIME: 1.643864 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011208 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.136582 s ] [ CPU TIME: 2.021959 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011230 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.140399 s ] [ CPU TIME: 2.237790 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011459 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.144587 s ] [ CPU TIME: 2.495568 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011459 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.157555 s ] [ CPU TIME: 3.324082 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.011501 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.161056 s ] [ CPU TIME: 3.546022 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.011513 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.164125 s ] [ CPU TIME: 3.742705 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011513 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.166820 s ] [ CPU TIME: 3.913448 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.233581
C 6.000000 0.000000 1.175880 -0.300949
C 6.000000 0.000000 -1.175880 -0.300949
C 6.000000 0.000000 0.732987 0.972484
C 6.000000 0.000000 -0.732987 0.972484
H 1.000000 0.879125 0.000000 -1.886063
H 1.000000 -0.879125 0.000000 -1.886063
H 1.000000 0.000000 2.204290 -0.625046
H 1.000000 0.000000 -2.204290 -0.625046
H 1.000000 0.000000 1.346833 1.859276
H 1.000000 0.000000 -1.346833 1.859276
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.011513 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.174941 s ] [ CPU TIME: 4.448591 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.012653 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.203350 s ] [ CPU TIME: 6.361643 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.013905 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.205407 s ] [ CPU TIME: 6.500402 s ] <<<<< ..
* mo_num 234
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.027500 GB ] [ VIRT MEM : 4.989239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.325896 s ] [ CPU TIME: 14.656061 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.027500 GB ] [ VIRT MEM : 4.989239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.326728 s ] [ CPU TIME: 14.713185 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.027500 GB ] [ VIRT MEM : 4.989239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.327527 s ] [ CPU TIME: 14.767523 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.027500 GB ] [ VIRT MEM : 4.989239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.350559 s ] [ CPU TIME: 16.330631 s ] <<<<< ..
AO map initialized : 621122635
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.035236 GB ] [ VIRT MEM : 4.992210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.363516 s ] [ CPU TIME: 17.219731 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.035236 GB ] [ VIRT MEM : 4.992210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.364347 s ] [ CPU TIME: 17.277275 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 4881.58933830261 MB
Number of AO integrals : 409206539
cpu time : 3986.18226400000 s
wall time : 65.2173860073090 s ( x 61.1214663456960 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 4.280060 GB ] [ VIRT MEM : 10.297272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.138651 s ] [ CPU TIME: 4115.109694 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 4.285091 GB ] [ VIRT MEM : 10.308460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.154967 s ] [ CPU TIME: 4116.279586 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.285091 GB ] [ VIRT MEM : 10.308460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.155445 s ] [ CPU TIME: 4116.314400 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.289478 GB ] [ VIRT MEM : 10.315105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.652845 s ] [ CPU TIME: 4146.381849 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.289478 GB ] [ VIRT MEM : 10.315105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.653188 s ] [ CPU TIME: 4146.407102 s ] <<<<< ..
* Nuclear repulsion energy 156.8900158761648
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 4.292439 GB ] [ VIRT MEM : 10.313652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.201877 s ] [ CPU TIME: 4257.635197 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 4.293278 GB ] [ VIRT MEM : 10.313652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.209862 s ] [ CPU TIME: 4258.208576 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.294159 GB ] [ VIRT MEM : 10.313652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.216181 s ] [ CPU TIME: 4258.662321 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 4.294159 GB ] [ VIRT MEM : 10.313652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.216962 s ] [ CPU TIME: 4258.718157 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 4.294159 GB ] [ VIRT MEM : 10.313652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.217722 s ] [ CPU TIME: 4258.772520 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.294159 GB ] [ VIRT MEM : 10.330261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.218106 s ] [ CPU TIME: 4258.800335 s ] <<<<< ..
Energy of the guess = -177.282720251101
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -191.6905266059 -14.4078063548 0.4638078384 0.0000000000 1
2 -192.4113107818 -0.7207841759 0.2588955384 0.0000000000 2
3 -192.8431772865 -0.4318665047 0.0389488420 0.0000000000 3
4 -192.8558934584 -0.0127161720 0.0183445178 0.0000000000 4
5 -192.8577007061 -0.0018072476 0.0079526545 0.0000000000 5
6 -192.8578515289 -0.0001508228 0.0016407047 0.0000000000 6
7 -192.8578605282 -0.0000089993 0.0006090951 0.0000000000 7
8 -192.8578623851 -0.0000018570 0.0002739054 0.0000000000 8
9 -192.8578624018 -0.0000000167 0.0002567566 0.0000000000 9
10 -192.8578627325 -0.0000003307 0.0002502766 0.5000000000 0
11 -192.8578627579 -0.0000000254 0.0000426019 0.2500000000 1
12 -192.8578627663 -0.0000000084 0.0000309285 0.1250000000 0
13 -192.8578627693 -0.0000000030 0.0000198173 0.0625000000 1
14 -192.8578627702 -0.0000000010 0.0000115058 0.0312500000 0
15 -192.8578627705 -0.0000000003 0.0000061824 0.0156250000 1
16 -192.8578627704 0.0000000001 0.0000078427 0.0312500000 0
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 4.309704 GB ] [ VIRT MEM : 10.335625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.721068 s ] [ CPU TIME: 7799.295839 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.2283093931
2 -11.2252716362
3 -11.2246821602
4 -11.2231187834
5 -11.2229719337
6 -1.1485003745
7 -0.9614404378
8 -0.9539091633
9 -0.7536429059
10 -0.7260514485
11 -0.6942287611
12 -0.5925573058
13 -0.5588548117
14 -0.5254837085
15 -0.5062902630
16 -0.5011428900
17 -0.4120295998
18 -0.3055350307
19 0.1226152111
20 0.1493966842
21 0.1767082752
22 0.1784086589
23 0.2049508206
24 0.2060429718
25 0.2088880756
26 0.2285813625
27 0.3038091166
28 0.3267047327
29 0.3434604738
30 0.3565279744
31 0.4150124911
32 0.4445398189
33 0.4506715332
34 0.4807774927
35 0.5030913201
36 0.5191344246
37 0.5390530684
38 0.5547854316
39 0.5680734858
40 0.5848095813
41 0.5857881344
42 0.6083742989
43 0.6091868086
44 0.6245861385
45 0.6282414425
46 0.6344340338
47 0.6407368171
48 0.6587102209
49 0.6627581989
50 0.6978765556
51 0.7548092412
52 0.7859196206
53 0.7890841873
54 0.7994539395
55 0.8728188579
56 0.8889715964
57 0.8934219230
58 0.9162535424
59 0.9329863089
60 0.9511810022
61 1.0081226304
62 1.0835007013
63 1.1092912488
64 1.1360073288
65 1.1716075014
66 1.1852434893
67 1.2036317296
68 1.2090487132
69 1.2241461203
70 1.2272547303
71 1.2611566690
72 1.3245158409
73 1.3381337542
74 1.3402336339
75 1.3705192427
76 1.3940269507
77 1.4144511815
78 1.4233106410
79 1.4247071279
80 1.4693213660
81 1.4843265255
82 1.4972562260
83 1.4984136636
84 1.5182564237
85 1.5359662620
86 1.5577882840
87 1.5737847792
88 1.5793296651
89 1.6587626172
90 1.6661322193
91 1.6692164281
92 1.6781079828
93 1.7345424016
94 1.7681342277
95 1.8276788578
96 1.8404144357
97 2.0000316382
98 2.0429231204
99 2.1779184809
100 2.2251606271
101 2.3037263263
102 2.3664981178
103 2.4571000374
104 2.5383264877
105 2.5802048504
106 2.6088146585
107 2.6178070400
108 2.6555349708
109 2.7021465467
110 2.7051981602
111 2.7397524376
112 2.7773493569
113 2.7891218008
114 2.8128046117
115 2.9094117289
116 2.9115906595
117 2.9250283049
118 2.9260183552
119 2.9445257378
120 2.9567071327
121 3.0178752103
122 3.0296188805
123 3.0562861884
124 3.1085828751
125 3.1341790952
126 3.1587499558
127 3.1610223188
128 3.1938114024
129 3.1989844964
130 3.2174817905
131 3.2312095772
132 3.2388676712
133 3.2412678392
134 3.2877258309
135 3.3103028002
136 3.3433048376
137 3.3500264970
138 3.3508242126
139 3.3800695444
140 3.3815247232
141 3.4206173850
142 3.4613749327
143 3.4739214526
144 3.4780639383
145 3.4858864489
146 3.5307639444
147 3.5483919692
148 3.5616373407
149 3.5801188907
150 3.5891212675
151 3.5911809363
152 3.6578715237
153 3.6983037696
154 3.7019255582
155 3.7260904090
156 3.7284475431
157 3.7536716590
158 3.7755011549
159 3.7789931290
160 3.8856965810
161 3.8878983012
162 3.8947579007
163 3.8981048766
164 3.9847251684
165 3.9986030331
166 4.0050774117
167 4.0746923304
168 4.0824781322
169 4.1128389546
170 4.1393521647
171 4.1524668666
172 4.1706059753
173 4.1861110742
174 4.1983656706
175 4.2289700044
176 4.2348208070
177 4.2670854144
178 4.3057401223
179 4.3135532078
180 4.3143497597
181 4.4027991770
182 4.4377672618
183 4.4763340266
184 4.4790825845
185 4.4940519556
186 4.5213915789
187 4.5253777081
188 4.5462059505
189 4.5722033410
190 4.5805552946
191 4.6431708962
192 4.6911526711
193 4.6998788269
194 4.7300243817
195 4.7402605470
196 4.7768989023
197 4.8103424208
198 4.8368074575
199 4.8862515774
200 4.9162136920
201 5.0023210741
202 5.0126233736
203 5.0384198640
204 5.0459516172
205 5.0778258602
206 5.1466946287
207 5.1952658130
208 5.2212308414
209 5.2775739576
210 5.3594721979
211 5.3774770909
212 5.4154258994
213 5.4904448397
214 5.4925992082
215 5.5013507066
216 5.5831175824
217 5.6542850814
218 5.7471154029
219 5.7753205727
220 5.8247753566
221 5.8771543278
222 5.9524517269
223 6.0028981876
224 6.1840784539
225 6.1912935795
226 6.3087420357
227 6.4046366883
228 6.7455131881
229 6.8311896162
230 10.3565747509
231 11.9669039644
232 13.5207978529
233 14.1589059949
234 14.4796909955
======== ================
.. >>>>> [ RES MEM : 4.310146 GB ] [ VIRT MEM : 10.335625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.739142 s ] [ CPU TIME: 7800.594224 s ] <<<<< ..
* SCF energy -192.8578627704393
.. >>>>> [ RES MEM : 4.310207 GB ] [ VIRT MEM : 10.335625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 120.158242 s ] [ CPU TIME: 7825.057406 s ] <<<<< ..
Wall time: 0:02:04